[4-[(2S)-2-acetamido-3-[[(2S)-4-methyl-1-oxo-1-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]amino]pentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate

C28H40N3O7P — CID 10099368

About [4-[(2S)-2-acetamido-3-[[(2S)-4-methyl-1-oxo-1-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]amino]pentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate

[4-[(2S)-2-acetamido-3-[[(2S)-4-methyl-1-oxo-1-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]amino]pentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate (PubChem CID 10099368) has the molecular formula C28H40N3O7P and a molecular weight of 561.62 g/mol. Its IUPAC name is [4-[(2S)-2-acetamido-3-[[(2S)-4-methyl-1-oxo-1-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]amino]pentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [4-[(2S)-2-acetamido-3-[[(2S)-4-methyl-1-oxo-1-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]amino]pentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate
• PubChem CID: 10099368
• Molecular Formula: C28H40N3O7P
• Molecular Weight: 561.62 g/mol
• Exact Mass: 561.26
• IUPAC Name: [4-[(2S)-2-acetamido-3-[[(2S)-4-methyl-1-oxo-1-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]amino]pentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate
• SMILES: CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)c1ccc(C(C)C)cc1
• InChI: InChI=1S/C28H40N3O7P/c1-17(2)15-25(27(33)29-19(5)23-11-9-22(10-12-23)18(3)4)31-28(34)26(30-20(6)32)16-21-7-13-24(14-8-21)38-39(35,36)37/h7-14,17-19,25-26H,15-16H2,1-6H3,(H,29,33)(H,30,32)(H,31,34)(H2,35,36,37)/t19-,25-,26-/m0/s1
• InChIKey: FNGKRXSGMSBUQW-CNVLFFCLSA-N
• XLogP: 3.74
• TPSA: 154.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.62
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-acetamido-3-[[(2S)-4-methyl-1-oxo-1-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]amino]pentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate?

The IUPAC name of [4-[(2S)-2-acetamido-3-[[(2S)-4-methyl-1-oxo-1-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]amino]pentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate (CID 10099368) is [4-[(2S)-2-acetamido-3-[[(2S)-4-methyl-1-oxo-1-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]amino]pentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate.

What is the SMILES notation for [4-[(2S)-2-acetamido-3-[[(2S)-4-methyl-1-oxo-1-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]amino]pentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate?

The canonical SMILES for [4-[(2S)-2-acetamido-3-[[(2S)-4-methyl-1-oxo-1-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]amino]pentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate is CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)c1ccc(C(C)C)cc1.

What is the InChIKey of [4-[(2S)-2-acetamido-3-[[(2S)-4-methyl-1-oxo-1-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]amino]pentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate?

The InChIKey is FNGKRXSGMSBUQW-CNVLFFCLSA-N. The full InChI is InChI=1S/C28H40N3O7P/c1-17(2)15-25(27(33)29-19(5)23-11-9-22(10-12-23)18(3)4)31-28(34)26(30-20(6)32)16-21-7-13-24(14-8-21)38-39(35,36)37/h7-14,17-19,25-26H,15-16H2,1-6H3,(H,29,33)(H,30,32)(H,31,34)(H2,35,36,37)/t19-,25-,26-/m0/s1.

What are the key properties of [4-[(2S)-2-acetamido-3-[[(2S)-4-methyl-1-oxo-1-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]amino]pentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate?

[4-[(2S)-2-acetamido-3-[[(2S)-4-methyl-1-oxo-1-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]amino]pentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate has a molecular weight of 561.62 g/mol, XLogP of 3.74, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-2-acetamido-3-[[(2S)-4-methyl-1-oxo-1-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]amino]pentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 10099368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).